3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide

C28H35N3O7S2 — CID 46088777

IUPAC3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N(C)CCc4ccccc4)ccc3OC)CC2)c1
InChIInChI=1S/C28H35N3O7S2/c1-29(15-14-22-8-6-5-7-9-22)39(32,33)24-11-13-26(37-3)25(21-24)30-16-18-31(19-17-30)40(34,35)28-20-23(36-2)10-12-27(28)38-4/h5-13,20-21H,14-19H2,1-4H3
InChIKeyHMGKSASFDDLSMP-UHFFFAOYSA-N
MW589.74 g/mol
LogP3.09
Rot. Bonds11

About 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide

3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 46088777) has the molecular formula C28H35N3O7S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
PubChem CID46088777
Molecular FormulaC28H35N3O7S2
Molecular Weight589.74 g/mol
Exact Mass589.19
IUPAC Name3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N(C)CCc4ccccc4)ccc3OC)CC2)c1
InChIInChI=1S/C28H35N3O7S2/c1-29(15-14-22-8-6-5-7-9-22)39(32,33)24-11-13-26(37-3)25(21-24)30-16-18-31(19-17-30)40(34,35)28-20-23(36-2)10-12-27(28)38-4/h5-13,20-21H,14-19H2,1-4H3
InChIKeyHMGKSASFDDLSMP-UHFFFAOYSA-N
XLogP3.09
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
4-methoxy-1-N,3-N-dimethyl-1-N,3-N-bis(2-phenylethyl)benzene-1,3-disulfonamide
CID 141141198
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 98418772
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088792
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 46088570
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088426
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide (CID 46088777) is 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N(C)CCc4ccccc4)ccc3OC)CC2)c1.
What is the InChIKey of 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is HMGKSASFDDLSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7S2/c1-29(15-14-22-8-6-5-7-9-22)39(32,33)24-11-13-26(37-3)25(21-24)30-16-18-31(19-17-30)40(34,35)28-20-23(36-2)10-12-27(28)38-4/h5-13,20-21H,14-19H2,1-4H3.
What are the key properties of 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide?
3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 589.74 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 46088777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).